BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

4-methylbenzyl alcohol

Graphical representations:

4-methylbenzyl alcohol image

Molecular Formula: C8 H10 O

Natural Isotopic Abundance Mass: 122.1644

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0731649431
  • C13N14: 130.1000036455
  • C12N15: 122.0731649431
  • C13N15: 130.1000036455

InCHi String: InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

canonical and isomeric SMILES: CC1=CC=C(C=C1)CO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(4-methylphenyl)methanol

PubChem Substance (SID):   85165301   1434344   17388771
PubChem Compound (CID):   11505
KEGG: Compound ID   C06757
CAS Registry IDs:   185532-77-8   589-18-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 127809_ALDRICH   ChEBI CHEBI:1895   ChemIDplus 000589184   ChemSpider 10609780   EINECS 209-639-1   CCRIS 5112   NMRShiftDB 20035890   DTP/NCI 3992   EPA DSSTox 33905   ZINC ZINC00896402   UM-BBD c0200   NCGC NCGC00091215-01   ChemDB 6321842   Beilstein Handbook Reference 4-06-00-03171   NIST Chemistry WebBook 297622274   MMCD cq_03903   MDL MFCD00004664

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.